8-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
Formula:C22H27N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is a drug-like molecule.
| MolName | 8-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine |
| MolecularFormula | C22H27N5O2S |
| Smiles | C([C@H]1OCCC1)Nc1c2sc3nc(N4CCOCC4)c(CCCC4)c4c3c2ncn1 |
| InChI | InChI=1S/C22H27N5O2S/c1-2-6-16-15(5-1)17-18-19(20(25-13-24-18)23-12-14-4-3-9-29-14)30-22(17)26-21(16)27-7-10-28-11-8-27/h13-14H,1-12H2,(H,23,24,25)/t14-/m0/s1 |
| InChIK | USERLBRSKMLPFD-AWEZNQCLSA-N |
| TotalMolweight | 425.555 |
| Molweight | 425.555 |
| MonoisotopicMass | 425.188545 |
| CLogP | 2.7834 |
| CLogS | -6.007 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 313.56 |
| Relative PSA | 0.28154 |
| PolarSurfaceArea | 100.64 |
| Druglikeness | -3.5917 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 16 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 8-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine | 2 - 8-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off